
<!DOCTYPE html>

<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta charset="utf-8" />
    <title>Database &#8212; atomman 1.4.0 documentation</title>
    <link rel="stylesheet" href="_static/basic.css" type="text/css" />
    <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
    <script type="text/javascript" id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
    <script type="text/javascript" src="_static/jquery.js"></script>
    <script type="text/javascript" src="_static/underscore.js"></script>
    <script type="text/javascript" src="_static/doctools.js"></script>
    <script type="text/javascript" src="_static/language_data.js"></script>
    <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
    <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
    <script type="text/x-mathjax-config">MathJax.Hub.Config({"tex2jax": {"inlineMath": [["$", "$"], ["\\(", "\\)"]], "processEscapes": true, "ignoreClass": "document", "processClass": "math|output_area"}})</script>
    <link rel="index" title="Index" href="genindex.html" />
    <link rel="search" title="Search" href="search.html" />
    <link rel="next" title="CrystalPrototype" href="atomman.library.CrystalPrototype.html" />
    <link rel="prev" title="library" href="atomman.library.html" /> 
  </head><body>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="genindex.html" title="General Index"
             accesskey="I">index</a></li>
        <li class="right" >
          <a href="py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="atomman.library.CrystalPrototype.html" title="CrystalPrototype"
             accesskey="N">next</a> |</li>
        <li class="right" >
          <a href="atomman.library.html" title="library"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="index.html">atomman 1.4.0 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="atomman.html" >atomman package</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="atomman.library.html" accesskey="U">library</a> &#187;</li> 
      </ul>
    </div>  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="database">
<h1>Database<a class="headerlink" href="#database" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="atomman.library.Database">
<em class="property">class </em><code class="sig-prename descclassname">atomman.library.</code><code class="sig-name descname">Database</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">localpath=None</em>, <em class="sig-param">local_name=None</em>, <em class="sig-param">local_database=None</em>, <em class="sig-param">local_style=None</em>, <em class="sig-param">local_host=None</em>, <em class="sig-param">local_terms=None</em>, <em class="sig-param">remote_name=None</em>, <em class="sig-param">remote_database=None</em>, <em class="sig-param">remote_style=None</em>, <em class="sig-param">remote_host=None</em>, <em class="sig-param">remote_terms=None</em>, <em class="sig-param">kim_models=None</em>, <em class="sig-param">kim_api_directory=None</em>, <em class="sig-param">kim_models_file=None</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">potentials.Database.Database</span></code></p>
<p>Child of potentials.Database extended for interacting with structure
and defect reference records.</p>
<dl class="method">
<dt id="atomman.library.Database.download_all">
<code class="sig-name descname">download_all</code><span class="sig-paren">(</span><em class="sig-param">status=None</em>, <em class="sig-param">downloadfiles=True</em>, <em class="sig-param">overwrite=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.download_all" title="Permalink to this definition">¶</a></dt>
<dd><p>Downloads potential and structure-related records from the remote
location to the local location.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>status</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em>, </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – Only potential_LAMMPS records with the given status(es) will be
downloaded.  Allowed values are ‘active’ , ‘superseded’, and ‘retracted’.
If None (default) is given, then all potentials will be downloaded.</p></li>
<li><p><strong>downloadfiles</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, the parameter files associated with the potential_LAMMPS
record will also be downloaded.</p></li>
<li><p><strong>overwrite</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Flag indicating if any existing local records with names matching
remote records are updated (True) or left unchanged (False).  Default
value is False.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.download_crystal_prototypes">
<code class="sig-name descname">download_crystal_prototypes</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">commonname=None</em>, <em class="sig-param">prototype=None</em>, <em class="sig-param">pearson=None</em>, <em class="sig-param">strukturbericht=None</em>, <em class="sig-param">sg_number=None</em>, <em class="sig-param">sg_hm=None</em>, <em class="sig-param">sg_schoenflies=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">overwrite=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.download_crystal_prototypes" title="Permalink to this definition">¶</a></dt>
<dd><p>Downloads crystal prototypes from the remote to the local.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record name(s) to parse by.  For crystal prototype records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype ID(s) to search for.  These are unique identifiers for each
prototype based on comm.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>name</strong> – Common name(s) to limit the search by.</p></li>
<li><p><strong>prototype</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype identifying composition(s) to limit the search by.</p></li>
<li><p><strong>pearson</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The Pearson symbol(s) to limit the search by.</p></li>
<li><p><strong>strukturbericht</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The strukturbericht identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_number</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group number(s) to limit the search by.</p></li>
<li><p><strong>sg_hm</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Hermann-Maguin identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_schoenflies</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Schoenflies identifier(s) to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal system families to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>overwrite</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Flag indicating if any existing local records with names matching
remote records are updated (True) or left unchanged (False).  Default
value is False.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.download_reference_crystals">
<code class="sig-name descname">download_reference_crystals</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">sourcename=None</em>, <em class="sig-param">sourcelink=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">composition=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">keyword=None</em>, <em class="sig-param">overwrite=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.download_reference_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Download reference records from the remote and save to localpath.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record name(s) to parse by.  For reference crystal records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record id(s) to parse by.  For reference crystal records, the
id are letters identifying the source database “mp-“, “mvc-“, or “oqmd-“,
followed by the source database’s identification number.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>sourcename</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The full name of source DFT databases to limit the search by.
“Materials Project” or “Open Quantum Materials Database”.</p></li>
<li><p><strong>sourcelink</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The web link of the source DFT databases to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal system families to limit the search by.</p></li>
<li><p><strong>composition</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The reduced compositions of the structures to limit the search by.
Element symbols are sorted alphabetically.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natoms</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique atoms in the crystal’s unit cell to limit the
search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>overwrite</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Flag indicating if any existing local records with names matching
remote records are updated (True) or left unchanged (False).  Default
value is False.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.download_relaxed_crystals">
<code class="sig-name descname">download_relaxed_crystals</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">method='dynamic'</em>, <em class="sig-param">standing='good'</em>, <em class="sig-param">family=None</em>, <em class="sig-param">parent_key=None</em>, <em class="sig-param">potential_LAMMPS_id=None</em>, <em class="sig-param">potential_LAMMPS_key=None</em>, <em class="sig-param">potential_id=None</em>, <em class="sig-param">potential_key=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">keyword=None</em>, <em class="sig-param">overwrite=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.download_relaxed_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Download citation records from the remote and save to localpath.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a>) – The record name(s) to parse by.  For relaxed crystal records, the
names should correspond to the key.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>method</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – The relaxation method used.  Allowed values are dynamic, static and box.
Default value is dynamic (the most rigorous relaxation method).  All
will be loaded if set to None.</p></li>
<li><p><strong>standing</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – “good” records are the unique crystals found with the most rigorous
relaxation, and with known prototypes over DFT structures.  “bad” are
records filtered out, usually for being duplicates.  Default value is
“good”.  All will be loaded if set to None.</p></li>
<li><p><strong>family</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><em>atomman.library.CrystalPrototype</em><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal family associated with the relaxed crystal - either crystal
prototype name or MP/OQMD database entry name.</p></li>
<li><p><strong>parent_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 key(s) assigned to the calculation that the record is based
on.</p></li>
<li><p><strong>potential_LAMMPS_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_LAMMPS_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a potential to limit the search by.</p></li>
<li><p><strong>potential_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a potential to limit the search by.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique element model symbols in the crystal to limit
the search by.</p></li>
<li><p><strong>natoms</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique atoms in the crystal’s unit cell to limit the
search by.</p></li>
<li><p><strong>overwrite</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Flag indicating if any existing local records with names matching
remote records are updated (True) or left unchanged (False).  Default
value is False.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.fetch_mp_crystal">
<code class="sig-name descname">fetch_mp_crystal</code><span class="sig-paren">(</span><em class="sig-param">id</em>, <em class="sig-param">api_key=None</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.fetch_mp_crystal" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves a single reference crystal from Materials Project based on id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a>) – The structure id of the crystal to retrieve.</p></li>
<li><p><strong>api_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em>, </em><em>optional</em>) – The user’s Materials Project API key. If not given, will use “MAPI_KEY”
environment variable.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.fetch_mp_crystals">
<code class="sig-name descname">fetch_mp_crystals</code><span class="sig-paren">(</span><em class="sig-param">id</em>, <em class="sig-param">api_key=None</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.fetch_mp_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves reference crystals from Materials Project based on id(s).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a>) – The structure id(s) of the crystals to retrieve.</p></li>
<li><p><strong>api_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em>, </em><em>optional</em>) – The user’s Materials Project API key or path to a file containing the key.
If not given, will use the “MAPI_KEY” environment variable.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.fetch_oqmd_crystal">
<code class="sig-name descname">fetch_oqmd_crystal</code><span class="sig-paren">(</span><em class="sig-param">id</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.fetch_oqmd_crystal" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves a single reference crystal from OQMD based on id.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a>) – The OQMD entry number with “oqmd-” prefix.</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.fetch_reference_crystal">
<code class="sig-name descname">fetch_reference_crystal</code><span class="sig-paren">(</span><em class="sig-param">id</em>, <em class="sig-param">api_key=None</em>, <em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.fetch_reference_crystal" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves a single reference crystal.  First, the database is checked
for matches with the DOI, then with the record name.  If no matches are found
in the database, then the corresponding crystal structure is downloaded from
the source database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a>) – The reference crystal’s unique id.  Combines a database tag “mp-” or
“oqmd-” and the DFT database’s entry id.</p></li>
<li><p><strong>api_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em>, </em><em>optional</em>) – The user’s Materials Project API key or path to a file containing the
key. Only needed for fetching structures from Materials Project and if
the key is not set to the “MAPI_KEY” environment variable.</p></li>
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_crystal_prototype">
<code class="sig-name descname">get_crystal_prototype</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">commonname=None</em>, <em class="sig-param">prototype=None</em>, <em class="sig-param">pearson=None</em>, <em class="sig-param">strukturbericht=None</em>, <em class="sig-param">sg_number=None</em>, <em class="sig-param">sg_hm=None</em>, <em class="sig-param">sg_schoenflies=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">prompt=True</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_crystal_prototype" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves exactly one matching crystal prototype from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record name(s) to parse by.  For crystal prototype records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype ID(s) to search for.  These are unique identifiers for each
prototype based on comm.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>name</strong> – Common name(s) to limit the search by.</p></li>
<li><p><strong>prototype</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype identifying composition(s) to limit the search by.</p></li>
<li><p><strong>pearson</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The Pearson symbol(s) to limit the search by.</p></li>
<li><p><strong>strukturbericht</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The strukturbericht identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_number</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group number(s) to limit the search by.</p></li>
<li><p><strong>sg_hm</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Hermann-Maguin identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_schoenflies</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Schoenflies identifier(s) to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal system family to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>prompt</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a>) – If prompt=True (default) then a screen input will ask for a selection
if multiple matching potentials are found.  If prompt=False, then an
error will be thrown if multiple matches are found.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_crystal_prototypes">
<code class="sig-name descname">get_crystal_prototypes</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">commonname=None</em>, <em class="sig-param">prototype=None</em>, <em class="sig-param">pearson=None</em>, <em class="sig-param">strukturbericht=None</em>, <em class="sig-param">sg_number=None</em>, <em class="sig-param">sg_hm=None</em>, <em class="sig-param">sg_schoenflies=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">return_df=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_crystal_prototypes" title="Permalink to this definition">¶</a></dt>
<dd><p>Get all matching crystal prototypes from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a>) – The record name(s) to parse by.  For crystal prototype records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype ID(s) to search for.  These are unique identifiers for each
prototype based on comm.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>commonname</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Common name(s) to limit the search by.</p></li>
<li><p><strong>prototype</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Prototype identifying composition(s) to limit the search by.</p></li>
<li><p><strong>pearson</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The Pearson symbol(s) to limit the search by.</p></li>
<li><p><strong>strukturbericht</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The strukturbericht identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_number</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group number(s) to limit the search by.</p></li>
<li><p><strong>sg_hm</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Hermann-Maguin identifier(s) to limit the search by.</p></li>
<li><p><strong>sg_schoenflies</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The space group Schoenflies identifier(s) to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em>, </em><em>optional</em>) – The crystal system family to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>return_df</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, then the corresponding pandas.Dataframe of metadata
will also be returned.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_reference_crystal">
<code class="sig-name descname">get_reference_crystal</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">sourcename=None</em>, <em class="sig-param">sourcelink=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">composition=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">prompt=True</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_reference_crystal" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves exactly one matching reference crystal from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record name(s) to parse by.  For reference crystal records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record id(s) to parse by.  For reference crystal records, the
id are letters identifying the source database “mp-“, “mvc-“, or “oqmd-“,
followed by the source database’s identification number.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>sourcename</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The full name of source DFT databases to limit the search by.
“Materials Project” or “Open Quantum Materials Database”.</p></li>
<li><p><strong>sourcelink</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The web link of the source DFT databases to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal system families to limit the search by.</p></li>
<li><p><strong>composition</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The reduced compositions of the structures to limit the search by.
Element symbols are sorted alphabetically.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natoms</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique atoms in the crystal’s unit cell to limit the
search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>prompt</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a>) – If prompt=True (default) then a screen input will ask for a selection
if multiple matching potentials are found.  If prompt=False, then an
error will be thrown if multiple matches are found.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_reference_crystals">
<code class="sig-name descname">get_reference_crystals</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">id=None</em>, <em class="sig-param">sourcename=None</em>, <em class="sig-param">sourcelink=None</em>, <em class="sig-param">crystalfamily=None</em>, <em class="sig-param">composition=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">return_df=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_reference_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Get all matching reference crystals from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record name(s) to parse by.  For reference crystal records, the
names should correspond to the id.</p></li>
<li><p><strong>id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The record id(s) to parse by.  For reference crystal records, the
id are letters identifying the source database “mp-“, “mvc-“, or “oqmd-“,
followed by the source database’s identification number.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>sourcename</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The full name of source DFT databases to limit the search by.
“Materials Project” or “Open Quantum Materials Database”.</p></li>
<li><p><strong>sourcelink</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The web link of the source DFT databases to limit the search by.</p></li>
<li><p><strong>crystalfamily</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal system families to limit the search by.</p></li>
<li><p><strong>composition</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The reduced compositions of the structures to limit the search by.
Element symbols are sorted alphabetically.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natoms</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique atoms in the crystal’s unit cell to limit the
search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>return_df</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, then the corresponding pandas.Dataframe of metadata
will also be returned.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_relaxed_crystal">
<code class="sig-name descname">get_relaxed_crystal</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">method='dynamic'</em>, <em class="sig-param">standing='good'</em>, <em class="sig-param">family=None</em>, <em class="sig-param">parent_key=None</em>, <em class="sig-param">potential_LAMMPS_id=None</em>, <em class="sig-param">potential_LAMMPS_key=None</em>, <em class="sig-param">potential_id=None</em>, <em class="sig-param">potential_key=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">keyword=None</em>, <em class="sig-param">prompt=True</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_relaxed_crystal" title="Permalink to this definition">¶</a></dt>
<dd><p>Retrieves exactly one matching relaxed crystal from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a>) – The record name(s) to parse by.  For relaxed crystal records, the
names should correspond to the key.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>method</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – The relaxation method used.  Allowed values are dynamic, static and box.
Default value is dynamic (the most rigorous relaxation method).  All
will be loaded if set to None.</p></li>
<li><p><strong>standing</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – “good” records are the unique crystals found with the most rigorous
relaxation, and with known prototypes over DFT structures.  “bad” are
records filtered out, usually for being duplicates.  Default value is
“good”.  All will be loaded if set to None.</p></li>
<li><p><strong>family</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><em>atomman.library.CrystalPrototype</em><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal family associated with the relaxed crystal - either crystal
prototype name or MP/OQMD database entry name.</p></li>
<li><p><strong>parent_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 key(s) assigned to the calculation that the record is based
on.</p></li>
<li><p><strong>potential_LAMMPS_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_LAMMPS_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a potential to limit the search by.</p></li>
<li><p><strong>potential_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a potential to limit the search by.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique element model symbols in the crystal to limit
the search by.</p></li>
<li><p><strong>natypes</strong> – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>prompt</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a>) – If prompt=True (default) then a screen input will ask for a selection
if multiple matching potentials are found.  If prompt=False, then an
error will be thrown if multiple matches are found.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.library.Database.get_relaxed_crystals">
<code class="sig-name descname">get_relaxed_crystals</code><span class="sig-paren">(</span><em class="sig-param">local=None</em>, <em class="sig-param">remote=None</em>, <em class="sig-param">name=None</em>, <em class="sig-param">key=None</em>, <em class="sig-param">method='dynamic'</em>, <em class="sig-param">standing='good'</em>, <em class="sig-param">family=None</em>, <em class="sig-param">parent_key=None</em>, <em class="sig-param">potential_LAMMPS_id=None</em>, <em class="sig-param">potential_LAMMPS_key=None</em>, <em class="sig-param">potential_id=None</em>, <em class="sig-param">potential_key=None</em>, <em class="sig-param">symbols=None</em>, <em class="sig-param">natoms=None</em>, <em class="sig-param">natypes=None</em>, <em class="sig-param">refresh_cache=False</em>, <em class="sig-param">return_df=False</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.library.Database.get_relaxed_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Get all matching relaxed crystals from the database.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>local</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the local location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>remote</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – Indicates if the remote location is to be searched.  Default value
matches the value set when the database was initialized.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a>) – The record name(s) to parse by.  For relaxed crystal records, the
names should correspond to the key.</p></li>
<li><p><strong>key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – UUID4 key(s) to search for.  Each entry has a unique random-generated
UUID4 key.</p></li>
<li><p><strong>method</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – The relaxation method used.  Allowed values are dynamic, static and box.
Default value is dynamic (the most rigorous relaxation method).  All
will be loaded if set to None.</p></li>
<li><p><strong>standing</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.9)"><em>None</em></a><em>, </em><em>optional</em>) – “good” records are the unique crystals found with the most rigorous
relaxation, and with known prototypes over DFT structures.  “bad” are
records filtered out, usually for being duplicates.  Default value is
“good”.  All will be loaded if set to None.</p></li>
<li><p><strong>family</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><em>atomman.library.CrystalPrototype</em><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The crystal family associated with the relaxed crystal - either crystal
prototype name or MP/OQMD database entry name.</p></li>
<li><p><strong>parent_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 key(s) assigned to the calculation that the record is based
on.</p></li>
<li><p><strong>potential_LAMMPS_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_LAMMPS_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a LAMMPS implemented potential to limit the search by.</p></li>
<li><p><strong>potential_id</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The id for a potential to limit the search by.</p></li>
<li><p><strong>potential_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The UUID4 for a potential to limit the search by.</p></li>
<li><p><strong>symbols</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – Element symbols in the crystal to limit the search by.</p></li>
<li><p><strong>natypes</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number(s) of unique atom types to limit the search by.</p></li>
<li><p><strong>natoms</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em>, </em><em>optional</em>) – The number of unique atoms in the crystal’s unit cell to limit the
search by.</p></li>
<li><p><strong>refresh_cache</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If the local database is of style “local”, indicates if the metadata
cache file is to be refreshed.  If False,
metadata for new records will be added but the old record metadata
fields will not be updated.  If True, then the metadata for all
records will be regenerated, which is needed to update the metadata
for modified records.</p></li>
<li><p><strong>return_df</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, then the corresponding pandas.Dataframe of metadata
will also be returned.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, info messages will be printed during operations.  Default
value is False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

</dd></dl>

</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
  <h4>Previous topic</h4>
  <p class="topless"><a href="atomman.library.html"
                        title="previous chapter">library</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="atomman.library.CrystalPrototype.html"
                        title="next chapter">CrystalPrototype</a></p>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="genindex.html" title="General Index"
             >index</a></li>
        <li class="right" >
          <a href="py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="atomman.library.CrystalPrototype.html" title="CrystalPrototype"
             >next</a> |</li>
        <li class="right" >
          <a href="atomman.library.html" title="library"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="index.html">atomman 1.4.0 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="atomman.html" >atomman package</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="atomman.library.html" >library</a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 2.2.0.
    </div>
  </body>
</html>